4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene

C14H16S — CID 164667175

IUPAC4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene
SMILESCC#Cc1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C14H16S/c1-4-5-11-6-7-13-12(10-11)14(2,3)8-9-15-13/h6-7,10H,8-9H2,1-3H3
InChIKeyLXNWFTDFCMHRPY-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.83
Rot. Bonds

About 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene

4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene (PubChem CID 164667175) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene
PubChem CID164667175
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene
SMILESCC#Cc1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C14H16S/c1-4-5-11-6-7-13-12(10-11)14(2,3)8-9-15-13/h6-7,10H,8-9H2,1-3H3
InChIKeyLXNWFTDFCMHRPY-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene?
The IUPAC name of 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene (CID 164667175) is 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene.
What is the SMILES notation for 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene?
The canonical SMILES for 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene is CC#Cc1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene?
The InChIKey is LXNWFTDFCMHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S/c1-4-5-11-6-7-13-12(10-11)14(2,3)8-9-15-13/h6-7,10H,8-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene?
4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene has a molecular weight of 216.35 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-prop-1-ynyl-2,3-dihydrothiochromene is sourced from PubChem (CID 164667175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).