2-methylhex-3-en-2-yl propanedithioate

C10H18S2 — CID 59985907

IUPAC2-methylhex-3-en-2-yl propanedithioate
SMILESCCC=CC(C)(C)SC(=S)CC
InChIInChI=1S/C10H18S2/c1-5-7-8-10(3,4)12-9(11)6-2/h7-8H,5-6H2,1-4H3
InChIKeyWSJBOIWAPFFBAC-UHFFFAOYSA-N
MW202.39 g/mol
LogP4.20
Rot. Bonds4

About 2-methylhex-3-en-2-yl propanedithioate

2-methylhex-3-en-2-yl propanedithioate (PubChem CID 59985907) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 2-methylhex-3-en-2-yl propanedithioate.

Molecular Properties

Compound Name2-methylhex-3-en-2-yl propanedithioate
PubChem CID59985907
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name2-methylhex-3-en-2-yl propanedithioate
SMILESCCC=CC(C)(C)SC(=S)CC
InChIInChI=1S/C10H18S2/c1-5-7-8-10(3,4)12-9(11)6-2/h7-8H,5-6H2,1-4H3
InChIKeyWSJBOIWAPFFBAC-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 129719925
methyl (E)-2-methylpent-3-enedithioate
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CID 143314
6-ethyl-2,2,6-trimethyl-3H-thiopyran
CID 303449
3,3-Dimethyl-5-propan-2-ylthiophene-2-thione
CID 15438218
(E)-1-[(E)-hex-3-enyl]sulfanylhex-3-ene
CID 101950019
2,6-Ditert-butylthiopyran-4-thione
CID 20529814
2-ethyl-6-[(6-ethyl-4H-thiopyran-2-yl)methyl]-4H-thiopyran
CID 20633399
2-Butylsulfanylethanethiol;hex-3-ene-1-thiol
CID 54089950
5-(2-Methylbut-2-enylsulfanyl)pent-3-ene-2-thiol
CID 57238289
tert-butyl-[(Z)-4,4-dimethylpent-2-enyl]-methylidene-lambda4-sulfane
CID 58200084
(Z)-1-tert-butylsulfanyl-5,5-dimethylhex-3-ene
CID 58798569

Frequently Asked Questions

What is the IUPAC name of 2-methylhex-3-en-2-yl propanedithioate?
The IUPAC name of 2-methylhex-3-en-2-yl propanedithioate (CID 59985907) is 2-methylhex-3-en-2-yl propanedithioate.
What is the SMILES notation for 2-methylhex-3-en-2-yl propanedithioate?
The canonical SMILES for 2-methylhex-3-en-2-yl propanedithioate is CCC=CC(C)(C)SC(=S)CC.
What is the InChIKey of 2-methylhex-3-en-2-yl propanedithioate?
The InChIKey is WSJBOIWAPFFBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-5-7-8-10(3,4)12-9(11)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methylhex-3-en-2-yl propanedithioate?
2-methylhex-3-en-2-yl propanedithioate has a molecular weight of 202.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-3-en-2-yl propanedithioate is sourced from PubChem (CID 59985907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).