trans-(1S,3S)-3-methoxycyclohexane-1-thiol

C7H14OS — CID 146570954

IUPACtrans-(1S,3S)-3-methoxycyclohexane-1-thiol
SMILESCO[C@H]1CCC[C@H](S)C1
InChIInChI=1S/C7H14OS/c1-8-6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyUJKBIIRQVNFDGG-BQBZGAKWSA-N
MW146.25 g/mol
LogP1.87
Rot. Bonds1

About trans-(1S,3S)-3-methoxycyclohexane-1-thiol

trans-(1S,3S)-3-methoxycyclohexane-1-thiol (PubChem CID 146570954) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is trans-(1S,3S)-3-methoxycyclohexane-1-thiol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-methoxycyclohexane-1-thiol
PubChem CID146570954
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Nametrans-(1S,3S)-3-methoxycyclohexane-1-thiol
SMILESCO[C@H]1CCC[C@H](S)C1
InChIInChI=1S/C7H14OS/c1-8-6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyUJKBIIRQVNFDGG-BQBZGAKWSA-N
XLogP1.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
cis-(1S,3R)-3-methoxycyclohexan-1-amine
CID 51381085
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
methoxycyclooctane
CID 551195
methoxycyclopentane;dihydrate
CID 159895201
azane;methoxycyclopentane
CID 70270429
1-(chloromethoxy)-3-methoxycyclohexane
CID 79529091
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
(3-methoxycyclohexyl) methanesulfonate
CID 104819681
1-(3-chlorocyclobutyl)oxy-3-methoxycyclohexane
CID 66345792
9-(3-methoxycyclohexyl)oxynonane-1-thiol
CID 105344459
cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
CID 125113199

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-methoxycyclohexane-1-thiol?
The IUPAC name of trans-(1S,3S)-3-methoxycyclohexane-1-thiol (CID 146570954) is trans-(1S,3S)-3-methoxycyclohexane-1-thiol.
What is the SMILES notation for trans-(1S,3S)-3-methoxycyclohexane-1-thiol?
The canonical SMILES for trans-(1S,3S)-3-methoxycyclohexane-1-thiol is CO[C@H]1CCC[C@H](S)C1.
What is the InChIKey of trans-(1S,3S)-3-methoxycyclohexane-1-thiol?
The InChIKey is UJKBIIRQVNFDGG-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H14OS/c1-8-6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-(1S,3S)-3-methoxycyclohexane-1-thiol?
trans-(1S,3S)-3-methoxycyclohexane-1-thiol has a molecular weight of 146.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-methoxycyclohexane-1-thiol is sourced from PubChem (CID 146570954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).