(5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione

C30H40ClNO4S3 — CID 163656988

IUPAC(5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C3\SC(=O)C(CCCCOCCOCCCCCCCl)C3=O)cc1C2(C)C
InChIInChI=1S/C30H40ClNO4S3/c1-30(2)22-17-20(37-27(22)28-23(30)19-25(39-28)32(3)4)18-24-26(33)21(29(34)38-24)11-7-10-14-36-16-15-35-13-9-6-5-8-12-31/h17-19,21H,5-16H2,1-4H3/b24-18-
InChIKeyIRBZUYSRAUHQJA-MOHJPFBDSA-N
MW610.31 g/mol
LogP7.98
Rot. Bonds16

About (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione

(5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 163656988) has the molecular formula C30H40ClNO4S3 and a molecular weight of 610.31 g/mol. Its IUPAC name is (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione
PubChem CID163656988
Molecular FormulaC30H40ClNO4S3
Molecular Weight610.31 g/mol
Exact Mass609.18
IUPAC Name(5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C3\SC(=O)C(CCCCOCCOCCCCCCCl)C3=O)cc1C2(C)C
InChIInChI=1S/C30H40ClNO4S3/c1-30(2)22-17-20(37-27(22)28-23(30)19-25(39-28)32(3)4)18-24-26(33)21(29(34)38-24)11-7-10-14-36-16-15-35-13-9-6-5-8-12-31/h17-19,21H,5-16H2,1-4H3/b24-18-
InChIKeyIRBZUYSRAUHQJA-MOHJPFBDSA-N
XLogP7.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.31
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione (CID 163656988) is (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione is CN(C)c1cc2c(s1)-c1sc(/C=C3\SC(=O)C(CCCCOCCOCCCCCCCl)C3=O)cc1C2(C)C.
What is the InChIKey of (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is IRBZUYSRAUHQJA-MOHJPFBDSA-N. The full InChI is InChI=1S/C30H40ClNO4S3/c1-30(2)22-17-20(37-27(22)28-23(30)19-25(39-28)32(3)4)18-24-26(33)21(29(34)38-24)11-7-10-14-36-16-15-35-13-9-6-5-8-12-31/h17-19,21H,5-16H2,1-4H3/b24-18-.
What are the key properties of (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 610.31 g/mol, XLogP of 7.98, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-[2-(6-chlorohexoxy)ethoxy]butyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 163656988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).