3,6-dimethyl-3-propan-2-ylheptane-2-thiol

C12H26S — CID 174347496

IUPAC3,6-dimethyl-3-propan-2-ylheptane-2-thiol
SMILESCC(C)CCC(C)(C(C)C)C(C)S
InChIInChI=1S/C12H26S/c1-9(2)7-8-12(6,10(3)4)11(5)13/h9-11,13H,7-8H2,1-6H3
InChIKeyPPVDYTZUINNRDM-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.40
Rot. Bonds5

About 3,6-dimethyl-3-propan-2-ylheptane-2-thiol

3,6-dimethyl-3-propan-2-ylheptane-2-thiol (PubChem CID 174347496) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 3,6-dimethyl-3-propan-2-ylheptane-2-thiol.

Molecular Properties

Compound Name3,6-dimethyl-3-propan-2-ylheptane-2-thiol
PubChem CID174347496
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name3,6-dimethyl-3-propan-2-ylheptane-2-thiol
SMILESCC(C)CCC(C)(C(C)C)C(C)S
InChIInChI=1S/C12H26S/c1-9(2)7-8-12(6,10(3)4)11(5)13/h9-11,13H,7-8H2,1-6H3
InChIKeyPPVDYTZUINNRDM-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3-propan-2-ylheptane-2-thiol?
The IUPAC name of 3,6-dimethyl-3-propan-2-ylheptane-2-thiol (CID 174347496) is 3,6-dimethyl-3-propan-2-ylheptane-2-thiol.
What is the SMILES notation for 3,6-dimethyl-3-propan-2-ylheptane-2-thiol?
The canonical SMILES for 3,6-dimethyl-3-propan-2-ylheptane-2-thiol is CC(C)CCC(C)(C(C)C)C(C)S.
What is the InChIKey of 3,6-dimethyl-3-propan-2-ylheptane-2-thiol?
The InChIKey is PPVDYTZUINNRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-9(2)7-8-12(6,10(3)4)11(5)13/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 3,6-dimethyl-3-propan-2-ylheptane-2-thiol?
3,6-dimethyl-3-propan-2-ylheptane-2-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3-propan-2-ylheptane-2-thiol is sourced from PubChem (CID 174347496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).