3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol

C17H32S — CID 135265546

IUPAC3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol
SMILESCCCCCC1C(C)CC2CC(C)CCC2C1S
InChIInChI=1S/C17H32S/c1-4-5-6-7-15-13(3)11-14-10-12(2)8-9-16(14)17(15)18/h12-18H,4-11H2,1-3H3
InChIKeyPORXHFQBRFNBRO-UHFFFAOYSA-N
MW268.51 g/mol
LogP5.57
Rot. Bonds4

About 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol

3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol (PubChem CID 135265546) has the molecular formula C17H32S and a molecular weight of 268.51 g/mol. Its IUPAC name is 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol.

Molecular Properties

Compound Name3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol
PubChem CID135265546
Molecular FormulaC17H32S
Molecular Weight268.51 g/mol
Exact Mass268.22
IUPAC Name3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol
SMILESCCCCCC1C(C)CC2CC(C)CCC2C1S
InChIInChI=1S/C17H32S/c1-4-5-6-7-15-13(3)11-14-10-12(2)8-9-16(14)17(15)18/h12-18H,4-11H2,1-3H3
InChIKeyPORXHFQBRFNBRO-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol?
The IUPAC name of 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol (CID 135265546) is 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol.
What is the SMILES notation for 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol?
The canonical SMILES for 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol is CCCCCC1C(C)CC2CC(C)CCC2C1S.
What is the InChIKey of 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol?
The InChIKey is PORXHFQBRFNBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S/c1-4-5-6-7-15-13(3)11-14-10-12(2)8-9-16(14)17(15)18/h12-18H,4-11H2,1-3H3.
What are the key properties of 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol?
3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol has a molecular weight of 268.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-thiol is sourced from PubChem (CID 135265546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).