S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate

C60H84O6S18 — CID 161243564

IUPACS-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate
SMILESCSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1
InChIInChI=1S/6C10H14OS3/c6*1-12-4-2-5-14-10(11)7-9-3-6-13-8-9/h6*3,6,8H,2,4-5,7H2,1H3
InChIKeyVAIHORICZZSODO-UHFFFAOYSA-N
MW1478.53 g/mol
LogP19.82
Rot. Bonds36

About S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate

S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate (PubChem CID 161243564) has the molecular formula C60H84O6S18 and a molecular weight of 1478.53 g/mol. Its IUPAC name is S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate.

Molecular Properties

Compound NameS-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate
PubChem CID161243564
Molecular FormulaC60H84O6S18
Molecular Weight1478.53 g/mol
Exact Mass1476.12
IUPAC NameS-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate
SMILESCSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1
InChIInChI=1S/6C10H14OS3/c6*1-12-4-2-5-14-10(11)7-9-3-6-13-8-9/h6*3,6,8H,2,4-5,7H2,1H3
InChIKeyVAIHORICZZSODO-UHFFFAOYSA-N
XLogP19.82
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.53
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
S-(thiophen-3-ylmethyl) ethanethioate
CID 54410946
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
N,N-diethyl-2-thiophen-3-ylacetamide
CID 60635955
1,1,1-trifluoro-3-thiophen-3-ylpropan-2-one
CID 14399209
1,1-difluoro-3-thiophen-3-ylpropan-2-one
CID 61055642
N-(2-ethylphenyl)-2-thiophen-3-ylacetamide
CID 7750935
6-amino-3-methyl-1-thiophen-3-ylhexan-2-one
CID 116613568
1-(2-chlorophenyl)-2-thiophen-3-ylethanone
CID 61054052
4-amino-3,3-dimethyl-1-thiophen-3-ylbutan-2-one
CID 116600113
1-(2-methyl-1,3-thiazol-4-yl)-3-thiophen-3-ylpropan-2-one
CID 62800195
1-(2-chlorophenyl)-3-thiophen-3-ylpropan-2-one
CID 62621400

Frequently Asked Questions

What is the IUPAC name of S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate?
The IUPAC name of S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate (CID 161243564) is S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate.
What is the SMILES notation for S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate?
The canonical SMILES for S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate is CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.CSCCCSC(=O)Cc1ccsc1.
What is the InChIKey of S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate?
The InChIKey is VAIHORICZZSODO-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H14OS3/c6*1-12-4-2-5-14-10(11)7-9-3-6-13-8-9/h6*3,6,8H,2,4-5,7H2,1H3.
What are the key properties of S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate?
S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate has a molecular weight of 1478.53 g/mol, XLogP of 19.82, 36 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate is sourced from PubChem (CID 161243564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).