S-(6-methylhept-5-en-2-yl) ethanethioate

C10H18OS — CID 10559479

IUPACS-(6-methylhept-5-en-2-yl) ethanethioate
SMILESCC(=O)SC(C)CCC=C(C)C
InChIInChI=1S/C10H18OS/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChIKeyBSLNSMUAQVDBFM-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.40
Rot. Bonds4

About S-(6-methylhept-5-en-2-yl) ethanethioate

S-(6-methylhept-5-en-2-yl) ethanethioate (PubChem CID 10559479) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-(6-methylhept-5-en-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(6-methylhept-5-en-2-yl) ethanethioate
PubChem CID10559479
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-(6-methylhept-5-en-2-yl) ethanethioate
SMILESCC(=O)SC(C)CCC=C(C)C
InChIInChI=1S/C10H18OS/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChIKeyBSLNSMUAQVDBFM-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylhept-5-enal
CID 158364508
1-hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
(7E)-2,4,8,12-tetramethyltrideca-7,11-dien-3-one
CID 20591839
6,10-dimethylundec-9-ene-2,3-dione
CID 91218155
7-methyl-3-propan-2-ylocta-1,6-diene
CID 59961464
1-bromo-3,7-dimethylocta-1,6-diene
CID 154265835
6-methylhept-5-en-2-yl propanoate
CID 3020294
5,9-dimethyldeca-1,8-dien-3-one
CID 85299318
4,5,9-trimethyldeca-3,8-dienoic acid
CID 175438930
2,5,9-trimethyldeca-1,8-dien-3-one
CID 71382341

Frequently Asked Questions

What is the IUPAC name of S-(6-methylhept-5-en-2-yl) ethanethioate?
The IUPAC name of S-(6-methylhept-5-en-2-yl) ethanethioate (CID 10559479) is S-(6-methylhept-5-en-2-yl) ethanethioate.
What is the SMILES notation for S-(6-methylhept-5-en-2-yl) ethanethioate?
The canonical SMILES for S-(6-methylhept-5-en-2-yl) ethanethioate is CC(=O)SC(C)CCC=C(C)C.
What is the InChIKey of S-(6-methylhept-5-en-2-yl) ethanethioate?
The InChIKey is BSLNSMUAQVDBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3.
What are the key properties of S-(6-methylhept-5-en-2-yl) ethanethioate?
S-(6-methylhept-5-en-2-yl) ethanethioate has a molecular weight of 186.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-methylhept-5-en-2-yl) ethanethioate is sourced from PubChem (CID 10559479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).