4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol

C22H25F2NOS — CID 142035398

IUPAC4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol
SMILESNSC1CCC(O)(c2ccc3c(c2)CCC(c2ccc(F)c(F)c2)C3)CC1
InChIInChI=1S/C22H25F2NOS/c23-20-6-4-17(13-21(20)24)14-1-2-16-12-18(5-3-15(16)11-14)22(26)9-7-19(27-25)8-10-22/h3-6,12-14,19,26H,1-2,7-11,25H2
InChIKeyDGWOVISPCNWYLM-UHFFFAOYSA-N
MW389.51 g/mol
LogP4.97
Rot. Bonds3

About 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol

4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol (PubChem CID 142035398) has the molecular formula C22H25F2NOS and a molecular weight of 389.51 g/mol. Its IUPAC name is 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol
PubChem CID142035398
Molecular FormulaC22H25F2NOS
Molecular Weight389.51 g/mol
Exact Mass389.16
IUPAC Name4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol
SMILESNSC1CCC(O)(c2ccc3c(c2)CCC(c2ccc(F)c(F)c2)C3)CC1
InChIInChI=1S/C22H25F2NOS/c23-20-6-4-17(13-21(20)24)14-1-2-16-12-18(5-3-15(16)11-14)22(26)9-7-19(27-25)8-10-22/h3-6,12-14,19,26H,1-2,7-11,25H2
InChIKeyDGWOVISPCNWYLM-UHFFFAOYSA-N
XLogP4.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol (CID 142035398) is 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol is NSC1CCC(O)(c2ccc3c(c2)CCC(c2ccc(F)c(F)c2)C3)CC1.
What is the InChIKey of 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol?
The InChIKey is DGWOVISPCNWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NOS/c23-20-6-4-17(13-21(20)24)14-1-2-16-12-18(5-3-15(16)11-14)22(26)9-7-19(27-25)8-10-22/h3-6,12-14,19,26H,1-2,7-11,25H2.
What are the key properties of 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol?
4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol has a molecular weight of 389.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 142035398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).