3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol

C10H16OS — CID 89159245

IUPAC3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol
SMILESC[C@@H]1C=CC(OCCCS)=CC1
InChIInChI=1S/C10H16OS/c1-9-3-5-10(6-4-9)11-7-2-8-12/h3,5-6,9,12H,2,4,7-8H2,1H3/t9-/m1/s1
InChIKeyJRRPDMYUCATMNK-SECBINFHSA-N
MW184.30 g/mol
LogP2.80
Rot. Bonds4

About 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol

3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol (PubChem CID 89159245) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol.

Molecular Properties

Compound Name3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol
PubChem CID89159245
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol
SMILESC[C@@H]1C=CC(OCCCS)=CC1
InChIInChI=1S/C10H16OS/c1-9-3-5-10(6-4-9)11-7-2-8-12/h3,5-6,9,12H,2,4,7-8H2,1H3/t9-/m1/s1
InChIKeyJRRPDMYUCATMNK-SECBINFHSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol?
The IUPAC name of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol (CID 89159245) is 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol.
What is the SMILES notation for 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol?
The canonical SMILES for 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol is C[C@@H]1C=CC(OCCCS)=CC1.
What is the InChIKey of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol?
The InChIKey is JRRPDMYUCATMNK-SECBINFHSA-N. The full InChI is InChI=1S/C10H16OS/c1-9-3-5-10(6-4-9)11-7-2-8-12/h3,5-6,9,12H,2,4,7-8H2,1H3/t9-/m1/s1.
What are the key properties of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol?
3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol has a molecular weight of 184.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]oxypropane-1-thiol is sourced from PubChem (CID 89159245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).