1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate

C18H35ClO2S — CID 546654

IUPAC1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate
SMILESCCCCCCCCCCC(CSC(C)(C)C)OC(=O)CCl
InChIInChI=1S/C18H35ClO2S/c1-5-6-7-8-9-10-11-12-13-16(21-17(20)14-19)15-22-18(2,3)4/h16H,5-15H2,1-4H3
InChIKeyNCUWEDSZEOKCPQ-UHFFFAOYSA-N
MW351.00 g/mol
LogP6.20
Rot. Bonds13

About 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate

1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate (PubChem CID 546654) has the molecular formula C18H35ClO2S and a molecular weight of 351.00 g/mol. Its IUPAC name is 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate
PubChem CID546654
Molecular FormulaC18H35ClO2S
Molecular Weight351.00 g/mol
Exact Mass350.20
IUPAC Name1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate
SMILESCCCCCCCCCCC(CSC(C)(C)C)OC(=O)CCl
InChIInChI=1S/C18H35ClO2S/c1-5-6-7-8-9-10-11-12-13-16(21-17(20)14-19)15-22-18(2,3)4/h16H,5-15H2,1-4H3
InChIKeyNCUWEDSZEOKCPQ-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.00
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-tert-butylsulfanyloctan-2-yl 2-chloroacetate
CID 546474
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
(2R)-1-tert-butylsulfanyloctan-2-ol
CID 10856971
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate?
The IUPAC name of 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate (CID 546654) is 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate.
What is the SMILES notation for 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate?
The canonical SMILES for 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate is CCCCCCCCCCC(CSC(C)(C)C)OC(=O)CCl.
What is the InChIKey of 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate?
The InChIKey is NCUWEDSZEOKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO2S/c1-5-6-7-8-9-10-11-12-13-16(21-17(20)14-19)15-22-18(2,3)4/h16H,5-15H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate?
1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate has a molecular weight of 351.00 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyldodecan-2-yl 2-chloroacetate is sourced from PubChem (CID 546654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).