(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene

C13H18S — CID 21351132

IUPAC(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene
SMILESC=C/C=C1\CCCC(/C=C/C)=C1SC
InChIInChI=1S/C13H18S/c1-4-7-11-9-6-10-12(8-5-2)13(11)14-3/h4-5,7-8H,1,6,9-10H2,2-3H3/b8-5+,11-7+
InChIKeyDDHQMRVFTNUZFW-FBSVACHXSA-N
MW206.35 g/mol
LogP4.48
Rot. Bonds3

About (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene

(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene (PubChem CID 21351132) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene.

Molecular Properties

Compound Name(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene
PubChem CID21351132
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene
SMILESC=C/C=C1\CCCC(/C=C/C)=C1SC
InChIInChI=1S/C13H18S/c1-4-7-11-9-6-10-12(8-5-2)13(11)14-3/h4-5,7-8H,1,6,9-10H2,2-3H3/b8-5+,11-7+
InChIKeyDDHQMRVFTNUZFW-FBSVACHXSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Pentylthiapyran
CID 526620
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
5,6,7,8-Tetrahydrothiochromene
CID 91132125
(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
CID 126516765
(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene
CID 144971730
(2E,4E,6Z)-5-fluoro-7-(2-methylsulfanylethyl)deca-2,4,6-triene
CID 167074445
2-butyl-2H-thiapyran
CID 527051
1-Methyl-3-methylsulfanylcyclohexene
CID 13525336
(Rs)-dimethyl-(4-methylcyclohex-3-en-1-yl)sulfonium iodide
CID 129661677
Thiabicyclo[9.4.0]pentadeca-1(11),12,14-triene
CID 129735143
Cyclohexenylthiopyran
CID 129801736
2-(Ethylthio)-6,10-dimethyl-1,3,5,9-undecatetraene
CID 129804243

Frequently Asked Questions

What is the IUPAC name of (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene?
The IUPAC name of (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene (CID 21351132) is (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene.
What is the SMILES notation for (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene?
The canonical SMILES for (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene is C=C/C=C1\CCCC(/C=C/C)=C1SC.
What is the InChIKey of (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene?
The InChIKey is DDHQMRVFTNUZFW-FBSVACHXSA-N. The full InChI is InChI=1S/C13H18S/c1-4-7-11-9-6-10-12(8-5-2)13(11)14-3/h4-5,7-8H,1,6,9-10H2,2-3H3/b8-5+,11-7+.
What are the key properties of (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene?
(3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene has a molecular weight of 206.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylsulfanyl-1-[(E)-prop-1-enyl]-3-prop-2-enylidenecyclohexene is sourced from PubChem (CID 21351132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).