2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol

C18H28OS — CID 22640682

IUPAC2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol
SMILESCCCCCC(CO)c1ccc2c(c1)SCCC2(C)C
InChIInChI=1S/C18H28OS/c1-4-5-6-7-15(13-19)14-8-9-16-17(12-14)20-11-10-18(16,2)3/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3
InChIKeySMJGNBCUBFKHBM-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.12
Rot. Bonds6

About 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol

2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol (PubChem CID 22640682) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol
PubChem CID22640682
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol
SMILESCCCCCC(CO)c1ccc2c(c1)SCCC2(C)C
InChIInChI=1S/C18H28OS/c1-4-5-6-7-15(13-19)14-8-9-16-17(12-14)20-11-10-18(16,2)3/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3
InChIKeySMJGNBCUBFKHBM-UHFFFAOYSA-N
XLogP5.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol?
The IUPAC name of 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol (CID 22640682) is 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol.
What is the SMILES notation for 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol?
The canonical SMILES for 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol is CCCCCC(CO)c1ccc2c(c1)SCCC2(C)C.
What is the InChIKey of 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol?
The InChIKey is SMJGNBCUBFKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OS/c1-4-5-6-7-15(13-19)14-8-9-16-17(12-14)20-11-10-18(16,2)3/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol?
2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol has a molecular weight of 292.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)heptan-1-ol is sourced from PubChem (CID 22640682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).