(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one

C27H30Br2O3S — CID 118099439

IUPAC(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one
SMILESCCCCOc1c(Br)cccc1/C=C1\CSC/C(=C\c2cccc(Br)c2OCCCC)C1=O
InChIInChI=1S/C27H30Br2O3S/c1-3-5-13-31-26-19(9-7-11-23(26)28)15-21-17-33-18-22(25(21)30)16-20-10-8-12-24(29)27(20)32-14-6-4-2/h7-12,15-16H,3-6,13-14,17-18H2,1-2H3/b21-15+,22-16+
InChIKeySDQCHIGIAQOIJZ-YHARCJFQSA-N
MW594.41 g/mol
LogP8.35
Rot. Bonds10

About (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one

(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one (PubChem CID 118099439) has the molecular formula C27H30Br2O3S and a molecular weight of 594.41 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one
PubChem CID118099439
Molecular FormulaC27H30Br2O3S
Molecular Weight594.41 g/mol
Exact Mass592.03
IUPAC Name(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one
SMILESCCCCOc1c(Br)cccc1/C=C1\CSC/C(=C\c2cccc(Br)c2OCCCC)C1=O
InChIInChI=1S/C27H30Br2O3S/c1-3-5-13-31-26-19(9-7-11-23(26)28)15-21-17-33-18-22(25(21)30)16-20-10-8-12-24(29)27(20)32-14-6-4-2/h7-12,15-16H,3-6,13-14,17-18H2,1-2H3/b21-15+,22-16+
InChIKeySDQCHIGIAQOIJZ-YHARCJFQSA-N
XLogP8.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.41
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-butoxybenzaldehyde
CID 61390829
1,3-dibromo-2-hexoxybenzene
CID 101293505
(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
CID 15567512
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
CID 118672450

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one (CID 118099439) is (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one is CCCCOc1c(Br)cccc1/C=C1\CSC/C(=C\c2cccc(Br)c2OCCCC)C1=O.
What is the InChIKey of (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one?
The InChIKey is SDQCHIGIAQOIJZ-YHARCJFQSA-N. The full InChI is InChI=1S/C27H30Br2O3S/c1-3-5-13-31-26-19(9-7-11-23(26)28)15-21-17-33-18-22(25(21)30)16-20-10-8-12-24(29)27(20)32-14-6-4-2/h7-12,15-16H,3-6,13-14,17-18H2,1-2H3/b21-15+,22-16+.
What are the key properties of (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one has a molecular weight of 594.41 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one is sourced from PubChem (CID 118099439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).