(2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol

C12H27NS — CID 155158003

IUPAC(2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol
SMILESCCCCCC(C)[C@@H](CS)CN(C)C
InChIInChI=1S/C12H27NS/c1-5-6-7-8-11(2)12(10-14)9-13(3)4/h11-12,14H,5-10H2,1-4H3/t11?,12-/m1/s1
InChIKeySSBDGKXFEQWXDA-PIJUOVFKSA-N
MW217.42 g/mol
LogP3.31
Rot. Bonds8

About (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol

(2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol (PubChem CID 155158003) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol.

Molecular Properties

Compound Name(2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol
PubChem CID155158003
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name(2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol
SMILESCCCCCC(C)[C@@H](CS)CN(C)C
InChIInChI=1S/C12H27NS/c1-5-6-7-8-11(2)12(10-14)9-13(3)4/h11-12,14H,5-10H2,1-4H3/t11?,12-/m1/s1
InChIKeySSBDGKXFEQWXDA-PIJUOVFKSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol?
The IUPAC name of (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol (CID 155158003) is (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol.
What is the SMILES notation for (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol?
The canonical SMILES for (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol is CCCCCC(C)[C@@H](CS)CN(C)C.
What is the InChIKey of (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol?
The InChIKey is SSBDGKXFEQWXDA-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H27NS/c1-5-6-7-8-11(2)12(10-14)9-13(3)4/h11-12,14H,5-10H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol?
(2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol has a molecular weight of 217.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(dimethylamino)methyl]-3-methyloctane-1-thiol is sourced from PubChem (CID 155158003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).