(4-hydroxysulfanylcyclohexyl)methanediol

C7H14O3S — CID 155130646

IUPAC(4-hydroxysulfanylcyclohexyl)methanediol
SMILESOSC1CCC(C(O)O)CC1
InChIInChI=1S/C7H14O3S/c8-7(9)5-1-3-6(11-10)4-2-5/h5-10H,1-4H2
InChIKeyAVJKHAAFHNBMHM-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.06
Rot. Bonds2

About (4-hydroxysulfanylcyclohexyl)methanediol

(4-hydroxysulfanylcyclohexyl)methanediol (PubChem CID 155130646) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (4-hydroxysulfanylcyclohexyl)methanediol.

Molecular Properties

Compound Name(4-hydroxysulfanylcyclohexyl)methanediol
PubChem CID155130646
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(4-hydroxysulfanylcyclohexyl)methanediol
SMILESOSC1CCC(C(O)O)CC1
InChIInChI=1S/C7H14O3S/c8-7(9)5-1-3-6(11-10)4-2-5/h5-10H,1-4H2
InChIKeyAVJKHAAFHNBMHM-UHFFFAOYSA-N
XLogP1.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde
CID 154948838
[4-(hydroxymethyl)cyclohexyl]methanediol
CID 66765229
hydroxysulfanylcyclohexane;hydrochloride
CID 70408617
[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol
CID 4867734
[4-(cyclohexylmethyl)cyclohexyl]methanediol
CID 141266988
(1-methylpiperidin-4-yl)methanediol
CID 21366498
[(1S,3S)-3-aminocyclopentyl]methanediol
CID 156547371
[(1R,3S)-3-methylcyclopentyl]methanediol
CID 163440646
(S)-cyclopropyl-[(2R)-oxiran-2-yl]methanol
CID 88929555
(1S)-1-cyclopropyl-2-methylsulfanylethanol
CID 89329968
2-cyclohexylsulfanyl-1-cyclopropylethanol
CID 65139988
1-cyclopropyl-2-(prop-2-ynylamino)ethanol
CID 63299078

Frequently Asked Questions

What is the IUPAC name of (4-hydroxysulfanylcyclohexyl)methanediol?
The IUPAC name of (4-hydroxysulfanylcyclohexyl)methanediol (CID 155130646) is (4-hydroxysulfanylcyclohexyl)methanediol.
What is the SMILES notation for (4-hydroxysulfanylcyclohexyl)methanediol?
The canonical SMILES for (4-hydroxysulfanylcyclohexyl)methanediol is OSC1CCC(C(O)O)CC1.
What is the InChIKey of (4-hydroxysulfanylcyclohexyl)methanediol?
The InChIKey is AVJKHAAFHNBMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c8-7(9)5-1-3-6(11-10)4-2-5/h5-10H,1-4H2.
What are the key properties of (4-hydroxysulfanylcyclohexyl)methanediol?
(4-hydroxysulfanylcyclohexyl)methanediol has a molecular weight of 178.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxysulfanylcyclohexyl)methanediol is sourced from PubChem (CID 155130646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).