S-[(Z)-hex-1-enyl] pentanethioate

C11H20OS — CID 101217538

IUPACS-[(Z)-hex-1-enyl] pentanethioate
SMILESCCCC/C=C\SC(=O)CCCC
InChIInChI=1S/C11H20OS/c1-3-5-7-8-10-13-11(12)9-6-4-2/h8,10H,3-7,9H2,1-2H3/b10-8-
InChIKeyLZAZSMHSIIBPSH-NTMALXAHSA-N
MW200.35 g/mol
LogP4.14
Rot. Bonds7

About S-[(Z)-hex-1-enyl] pentanethioate

S-[(Z)-hex-1-enyl] pentanethioate (PubChem CID 101217538) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-[(Z)-hex-1-enyl] pentanethioate.

Molecular Properties

Compound NameS-[(Z)-hex-1-enyl] pentanethioate
PubChem CID101217538
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-[(Z)-hex-1-enyl] pentanethioate
SMILESCCCC/C=C\SC(=O)CCCC
InChIInChI=1S/C11H20OS/c1-3-5-7-8-10-13-11(12)9-6-4-2/h8,10H,3-7,9H2,1-2H3/b10-8-
InChIKeyLZAZSMHSIIBPSH-NTMALXAHSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Allyl thiohexanoate
CID 71587538
S-oct-7-enyl ethanethioate
CID 536587
1-Ethylsulfanylhex-5-en-3-one
CID 134986506
S-hex-5-enyl ethanethioate
CID 10397081
S-hex-1-en-3-yl ethanethioate
CID 15877636
S-butyl 2-methylpent-4-enethioate
CID 19076151
4,5-dihydro-3H-thiepin-2-one
CID 67414607
4-Prop-2-enylthietan-2-one
CID 69019320
1-(2,3-Dihydrothiophen-2-yl)ethanone
CID 70315744
S-hept-6-enyl ethanethioate
CID 87504553
S-butyl 2-ethylpent-4-enethioate
CID 88199218
S-butyl 2-ethylbut-3-enethioate
CID 88199223

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-hex-1-enyl] pentanethioate?
The IUPAC name of S-[(Z)-hex-1-enyl] pentanethioate (CID 101217538) is S-[(Z)-hex-1-enyl] pentanethioate.
What is the SMILES notation for S-[(Z)-hex-1-enyl] pentanethioate?
The canonical SMILES for S-[(Z)-hex-1-enyl] pentanethioate is CCCC/C=C\SC(=O)CCCC.
What is the InChIKey of S-[(Z)-hex-1-enyl] pentanethioate?
The InChIKey is LZAZSMHSIIBPSH-NTMALXAHSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-5-7-8-10-13-11(12)9-6-4-2/h8,10H,3-7,9H2,1-2H3/b10-8-.
What are the key properties of S-[(Z)-hex-1-enyl] pentanethioate?
S-[(Z)-hex-1-enyl] pentanethioate has a molecular weight of 200.35 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-hex-1-enyl] pentanethioate is sourced from PubChem (CID 101217538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).