(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene

C18H32S — CID 165057582

IUPAC(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene
SMILESCCCSC1=C(C(C)C)CC(C)(C)C/C1=C\C(C)C
InChIInChI=1S/C18H32S/c1-8-9-19-17-15(10-13(2)3)11-18(6,7)12-16(17)14(4)5/h10,13-14H,8-9,11-12H2,1-7H3/b15-10+
InChIKeyQRHJQRABOPXUGI-XNTDXEJSSA-N
MW280.52 g/mol
LogP6.44
Rot. Bonds5

About (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene

(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene (PubChem CID 165057582) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene.

Molecular Properties

Compound Name(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene
PubChem CID165057582
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene
SMILESCCCSC1=C(C(C)C)CC(C)(C)C/C1=C\C(C)C
InChIInChI=1S/C18H32S/c1-8-9-19-17-15(10-13(2)3)11-18(6,7)12-16(17)14(4)5/h10,13-14H,8-9,11-12H2,1-7H3/b15-10+
InChIKeyQRHJQRABOPXUGI-XNTDXEJSSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene?
The IUPAC name of (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene (CID 165057582) is (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene.
What is the SMILES notation for (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene?
The canonical SMILES for (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene is CCCSC1=C(C(C)C)CC(C)(C)C/C1=C\C(C)C.
What is the InChIKey of (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene?
The InChIKey is QRHJQRABOPXUGI-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H32S/c1-8-9-19-17-15(10-13(2)3)11-18(6,7)12-16(17)14(4)5/h10,13-14H,8-9,11-12H2,1-7H3/b15-10+.
What are the key properties of (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene?
(3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene has a molecular weight of 280.52 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5-dimethyl-3-(2-methylpropylidene)-1-propan-2-yl-2-propylsulfanylcyclohexene is sourced from PubChem (CID 165057582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).