3-methylidenepentane-2-thiol

C6H12S — CID 57045878

IUPAC3-methylidenepentane-2-thiol
SMILESC=C(CC)C(C)S
InChIInChI=1S/C6H12S/c1-4-5(2)6(3)7/h6-7H,2,4H2,1,3H3
InChIKeyFFICFJHVCNTHBC-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.27
Rot. Bonds2

About 3-methylidenepentane-2-thiol

3-methylidenepentane-2-thiol (PubChem CID 57045878) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 3-methylidenepentane-2-thiol.

Molecular Properties

Compound Name3-methylidenepentane-2-thiol
PubChem CID57045878
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name3-methylidenepentane-2-thiol
SMILESC=C(CC)C(C)S
InChIInChI=1S/C6H12S/c1-4-5(2)6(3)7/h6-7H,2,4H2,1,3H3
InChIKeyFFICFJHVCNTHBC-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepentane-2-thiol?
The IUPAC name of 3-methylidenepentane-2-thiol (CID 57045878) is 3-methylidenepentane-2-thiol.
What is the SMILES notation for 3-methylidenepentane-2-thiol?
The canonical SMILES for 3-methylidenepentane-2-thiol is C=C(CC)C(C)S.
What is the InChIKey of 3-methylidenepentane-2-thiol?
The InChIKey is FFICFJHVCNTHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-4-5(2)6(3)7/h6-7H,2,4H2,1,3H3.
What are the key properties of 3-methylidenepentane-2-thiol?
3-methylidenepentane-2-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepentane-2-thiol is sourced from PubChem (CID 57045878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).