3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene

C12H14S — CID 54262003

IUPAC3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene
SMILESCSC1=CC(=C(C)C)C2=CC=CC12
InChIInChI=1S/C12H14S/c1-8(2)11-7-12(13-3)10-6-4-5-9(10)11/h4-7,10H,1-3H3
InChIKeyXAIMHMVDWHRTHN-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.70
Rot. Bonds1

About 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene

3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene (PubChem CID 54262003) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene.

Molecular Properties

Compound Name3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene
PubChem CID54262003
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene
SMILESCSC1=CC(=C(C)C)C2=CC=CC12
InChIInChI=1S/C12H14S/c1-8(2)11-7-12(13-3)10-6-4-5-9(10)11/h4-7,10H,1-3H3
InChIKeyXAIMHMVDWHRTHN-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,6a-dihydro-3aH-cyclopenta[b]thiophene
CID 18987112
7-(Methylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
CID 21605598
5-methyl-5H-cyclopenta[b]thiophene
CID 12137887
1-Methylsulfanylpentalene
CID 17855577
2-Methylsulfanylpentalene
CID 17855595
5-methyl-3aH-cyclopenta[b]thiophene
CID 17855603
2-butyl-3aH-cyclopenta[b]thiophene
CID 17855778
1-Methyl-3,5-bis(methylsulfanyl)pentalene
CID 17855916
2-ethyl-3,4-dimethyl-3aH-cyclopenta[b]thiophene
CID 17911752
5-propan-2-yl-2H-cyclopenta[b]thiophene
CID 17962543
5-methyl-6aH-cyclopenta[b]thiophene
CID 18426482
3-methyl-3aH-cyclopenta[b]thiophene
CID 18451594

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene?
The IUPAC name of 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene (CID 54262003) is 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene.
What is the SMILES notation for 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene?
The canonical SMILES for 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene is CSC1=CC(=C(C)C)C2=CC=CC12.
What is the InChIKey of 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene?
The InChIKey is XAIMHMVDWHRTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-8(2)11-7-12(13-3)10-6-4-5-9(10)11/h4-7,10H,1-3H3.
What are the key properties of 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene?
3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene has a molecular weight of 190.31 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene is sourced from PubChem (CID 54262003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).