1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol

C10H16OS — CID 89307256

IUPAC1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
SMILESCCC(S)OC1=CC=C(C)CC1
InChIInChI=1S/C10H16OS/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4,6,10,12H,3,5,7H2,1-2H3
InChIKeyJWLGSBDTCMFOIL-UHFFFAOYSA-N
MW184.30 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol

1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol (PubChem CID 89307256) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
PubChem CID89307256
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
SMILESCCC(S)OC1=CC=C(C)CC1
InChIInChI=1S/C10H16OS/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4,6,10,12H,3,5,7H2,1-2H3
InChIKeyJWLGSBDTCMFOIL-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol?
The IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol (CID 89307256) is 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol.
What is the SMILES notation for 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol?
The canonical SMILES for 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol is CCC(S)OC1=CC=C(C)CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol?
The InChIKey is JWLGSBDTCMFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4,6,10,12H,3,5,7H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol?
1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol has a molecular weight of 184.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol is sourced from PubChem (CID 89307256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).