(2E)-2-heptan-3-ylidenethiolane

C11H20S — CID 135075642

IUPAC(2E)-2-heptan-3-ylidenethiolane
SMILESCCCC/C(CC)=C1\CCCS1
InChIInChI=1S/C11H20S/c1-3-5-7-10(4-2)11-8-6-9-12-11/h3-9H2,1-2H3/b11-10+
InChIKeyKWOSQDXUPFKSNI-ZHACJKMWSA-N
MW184.35 g/mol
LogP4.37
Rot. Bonds4

About (2E)-2-heptan-3-ylidenethiolane

(2E)-2-heptan-3-ylidenethiolane (PubChem CID 135075642) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (2E)-2-heptan-3-ylidenethiolane.

Molecular Properties

Compound Name(2E)-2-heptan-3-ylidenethiolane
PubChem CID135075642
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(2E)-2-heptan-3-ylidenethiolane
SMILESCCCC/C(CC)=C1\CCCS1
InChIInChI=1S/C11H20S/c1-3-5-7-10(4-2)11-8-6-9-12-11/h3-9H2,1-2H3/b11-10+
InChIKeyKWOSQDXUPFKSNI-ZHACJKMWSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
3-Hexyl-2,5-dihydrothiophene
CID 57702302
3-Hexyl-4-methyl-2,5-dihydrothiophene
CID 57702306
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
2-Cyclohexylidenethiolane
CID 11789613
5-Tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 15846890
(2E)-2-heptylidenethiolane
CID 100984303
(2Z)-2-heptylidenethiolane
CID 100984304
4,5-Dibutyl-2,3-dihydrothiophene
CID 121007950
(E)-5-methyl-6-propylsulfanyldec-5-ene
CID 132579850
(E)-5-(2-propylsulfanylethyl)dec-5-ene
CID 134843641
(E)-4-ethyl-5-methylsulfanyloct-4-ene
CID 134851418

Frequently Asked Questions

What is the IUPAC name of (2E)-2-heptan-3-ylidenethiolane?
The IUPAC name of (2E)-2-heptan-3-ylidenethiolane (CID 135075642) is (2E)-2-heptan-3-ylidenethiolane.
What is the SMILES notation for (2E)-2-heptan-3-ylidenethiolane?
The canonical SMILES for (2E)-2-heptan-3-ylidenethiolane is CCCC/C(CC)=C1\CCCS1.
What is the InChIKey of (2E)-2-heptan-3-ylidenethiolane?
The InChIKey is KWOSQDXUPFKSNI-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H20S/c1-3-5-7-10(4-2)11-8-6-9-12-11/h3-9H2,1-2H3/b11-10+.
What are the key properties of (2E)-2-heptan-3-ylidenethiolane?
(2E)-2-heptan-3-ylidenethiolane has a molecular weight of 184.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-heptan-3-ylidenethiolane is sourced from PubChem (CID 135075642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).