6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol

C16H37NOS — CID 123977544

IUPAC6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol
SMILESCC(C)(C)CNCCCCC(CO)CCS(C)(C)C
InChIInChI=1S/C16H37NOS/c1-16(2,3)14-17-11-8-7-9-15(13-18)10-12-19(4,5)6/h15,17-18H,7-14H2,1-6H3
InChIKeyBMWPYUTYEDMJCB-UHFFFAOYSA-N
MW291.54 g/mol
LogP3.48
Rot. Bonds10

About 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol

6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol (PubChem CID 123977544) has the molecular formula C16H37NOS and a molecular weight of 291.54 g/mol. Its IUPAC name is 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol.

Molecular Properties

Compound Name6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol
PubChem CID123977544
Molecular FormulaC16H37NOS
Molecular Weight291.54 g/mol
Exact Mass291.26
IUPAC Name6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol
SMILESCC(C)(C)CNCCCCC(CO)CCS(C)(C)C
InChIInChI=1S/C16H37NOS/c1-16(2,3)14-17-11-8-7-9-15(13-18)10-12-19(4,5)6/h15,17-18H,7-14H2,1-6H3
InChIKeyBMWPYUTYEDMJCB-UHFFFAOYSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol?
The IUPAC name of 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol (CID 123977544) is 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol.
What is the SMILES notation for 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol?
The canonical SMILES for 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol is CC(C)(C)CNCCCCC(CO)CCS(C)(C)C.
What is the InChIKey of 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol?
The InChIKey is BMWPYUTYEDMJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37NOS/c1-16(2,3)14-17-11-8-7-9-15(13-18)10-12-19(4,5)6/h15,17-18H,7-14H2,1-6H3.
What are the key properties of 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol?
6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol has a molecular weight of 291.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropylamino)-2-[2-(trimethyl-λ4-sulfanyl)ethyl]hexan-1-ol is sourced from PubChem (CID 123977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).