(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol

C15H31NOS — CID 144712185

IUPAC(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol
SMILESC=C(CO)[C@H](CS)CCCCCNCC(C)(C)C
InChIInChI=1S/C15H31NOS/c1-13(10-17)14(11-18)8-6-5-7-9-16-12-15(2,3)4/h14,16-18H,1,5-12H2,2-4H3/t14-/m0/s1
InChIKeyBWAVVTIUZRSUTP-AWEZNQCLSA-N
MW273.49 g/mol
LogP3.28
Rot. Bonds10

About (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol

(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol (PubChem CID 144712185) has the molecular formula C15H31NOS and a molecular weight of 273.49 g/mol. Its IUPAC name is (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol.

Molecular Properties

Compound Name(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol
PubChem CID144712185
Molecular FormulaC15H31NOS
Molecular Weight273.49 g/mol
Exact Mass273.21
IUPAC Name(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol
SMILESC=C(CO)[C@H](CS)CCCCCNCC(C)(C)C
InChIInChI=1S/C15H31NOS/c1-13(10-17)14(11-18)8-6-5-7-9-16-12-15(2,3)4/h14,16-18H,1,5-12H2,2-4H3/t14-/m0/s1
InChIKeyBWAVVTIUZRSUTP-AWEZNQCLSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol
CID 144712092

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol?
The IUPAC name of (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol (CID 144712185) is (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol.
What is the SMILES notation for (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol?
The canonical SMILES for (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol is C=C(CO)[C@H](CS)CCCCCNCC(C)(C)C.
What is the InChIKey of (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol?
The InChIKey is BWAVVTIUZRSUTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31NOS/c1-13(10-17)14(11-18)8-6-5-7-9-16-12-15(2,3)4/h14,16-18H,1,5-12H2,2-4H3/t14-/m0/s1.
What are the key properties of (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol?
(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol has a molecular weight of 273.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol is sourced from PubChem (CID 144712185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).