cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol

C18H22O2S — CID 139705915

IUPACcis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol
SMILESCSCOc1ccc2ccccc2c1[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H22O2S/c1-21-12-20-17-11-10-13-6-2-3-7-14(13)18(17)15-8-4-5-9-16(15)19/h2-3,6-7,10-11,15-16,19H,4-5,8-9,12H2,1H3/t15-,16+/m1/s1
InChIKeyLXKNPEFABDGCHA-CVEARBPZSA-N
MW302.44 g/mol
LogP4.56
Rot. Bonds4

About cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol

cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol (PubChem CID 139705915) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol
PubChem CID139705915
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Namecis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol
SMILESCSCOc1ccc2ccccc2c1[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H22O2S/c1-21-12-20-17-11-10-13-6-2-3-7-14(13)18(17)15-8-4-5-9-16(15)19/h2-3,6-7,10-11,15-16,19H,4-5,8-9,12H2,1H3/t15-,16+/m1/s1
InChIKeyLXKNPEFABDGCHA-CVEARBPZSA-N
XLogP4.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-2-(2-ethoxynaphthalen-1-yl)cyclohexan-1-ol
CID 139705954
cis-(1R,2R)-2-(2-methylnaphthalen-1-yl)cyclohexan-1-ol
CID 139706022
cis-(1S,2S)-2-(2-methylnaphthalen-1-yl)cyclohexan-1-ol
CID 139705882
cis-(1S,2S)-2-[2-[(2S)-oxan-2-yl]oxynaphthalen-1-yl]cyclohexan-1-ol
CID 139705959
cis-(1R,2R)-2-(2-cyclohexylnaphthalen-1-yl)cyclohexan-1-ol
CID 139705994
trans-(1R,2R)-2-(1-bromonaphthalen-2-yl)oxycyclohexan-1-ol
CID 93462017
9,10-bis(methylsulfanylmethoxy)anthracene
CID 139902010
2-[1-(methylaminomethyl)naphthalen-2-yl]oxycyclopentan-1-ol
CID 60889614
2-(2-butoxynaphthalen-1-yl)thiolane
CID 23149396
1-(2-propylcyclohexyl)naphthalen-2-ol
CID 139821131
2-naphthalen-2-ylcyclohexan-1-ol
CID 2793882
cis-(1R,2R)-2-naphthalen-2-ylcyclohexan-1-ol
CID 68819847

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol (CID 139705915) is cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol is CSCOc1ccc2ccccc2c1[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol?
The InChIKey is LXKNPEFABDGCHA-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22O2S/c1-21-12-20-17-11-10-13-6-2-3-7-14(13)18(17)15-8-4-5-9-16(15)19/h2-3,6-7,10-11,15-16,19H,4-5,8-9,12H2,1H3/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol?
cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol has a molecular weight of 302.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[2-(methylsulfanylmethoxy)naphthalen-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 139705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).