3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene

C16H20OS — CID 135063943

IUPAC3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene
SMILESCOC1(CC#CSc2ccccc2)CCCCC1
InChIInChI=1S/C16H20OS/c1-17-16(11-6-3-7-12-16)13-8-14-18-15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-7,11-13H2,1H3
InChIKeySSEQUCXUJPXFSX-UHFFFAOYSA-N
MW260.40 g/mol
LogP4.48
Rot. Bonds3

About 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene

3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene (PubChem CID 135063943) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene.

Molecular Properties

Compound Name3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene
PubChem CID135063943
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene
SMILESCOC1(CC#CSc2ccccc2)CCCCC1
InChIInChI=1S/C16H20OS/c1-17-16(11-6-3-7-12-16)13-8-14-18-15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-7,11-13H2,1H3
InChIKeySSEQUCXUJPXFSX-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene?
The IUPAC name of 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene (CID 135063943) is 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene.
What is the SMILES notation for 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene?
The canonical SMILES for 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene is COC1(CC#CSc2ccccc2)CCCCC1.
What is the InChIKey of 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene?
The InChIKey is SSEQUCXUJPXFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-17-16(11-6-3-7-12-16)13-8-14-18-15-9-4-2-5-10-15/h2,4-5,9-10H,3,6-7,11-13H2,1H3.
What are the key properties of 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene?
3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene has a molecular weight of 260.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxycyclohexyl)prop-1-ynylsulfanylbenzene is sourced from PubChem (CID 135063943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).