2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol

C10H16O2S — CID 134886567

IUPAC2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
SMILESCOC1=C[C@@H](C)[C@@H](SCCO)C=C1
InChIInChI=1S/C10H16O2S/c1-8-7-9(12-2)3-4-10(8)13-6-5-11/h3-4,7-8,10-11H,5-6H2,1-2H3/t8-,10+/m1/s1
InChIKeyJBONRMAFKBCYKC-SCZZXKLOSA-N
MW200.30 g/mol
LogP1.82
Rot. Bonds4

About 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol

2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol (PubChem CID 134886567) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
PubChem CID134886567
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
SMILESCOC1=C[C@@H](C)[C@@H](SCCO)C=C1
InChIInChI=1S/C10H16O2S/c1-8-7-9(12-2)3-4-10(8)13-6-5-11/h3-4,7-8,10-11H,5-6H2,1-2H3/t8-,10+/m1/s1
InChIKeyJBONRMAFKBCYKC-SCZZXKLOSA-N
XLogP1.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
The IUPAC name of 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol (CID 134886567) is 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol.
What is the SMILES notation for 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
The canonical SMILES for 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol is COC1=C[C@@H](C)[C@@H](SCCO)C=C1.
What is the InChIKey of 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
The InChIKey is JBONRMAFKBCYKC-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8-7-9(12-2)3-4-10(8)13-6-5-11/h3-4,7-8,10-11H,5-6H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol has a molecular weight of 200.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol is sourced from PubChem (CID 134886567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).