2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane

C11H27NS2 — CID 142079258

IUPAC2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane
SMILESC.CC[C@H](C)N(CCS)CCCSC
InChIInChI=1S/C10H23NS2.CH4/c1-4-10(2)11(7-8-12)6-5-9-13-3;/h10,12H,4-9H2,1-3H3;1H4/t10-;/m0./s1
InChIKeyRBCKFLGECHONON-PPHPATTJSA-N
MW237.48 g/mol
LogP3.41
Rot. Bonds8

About 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane

2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane (PubChem CID 142079258) has the molecular formula C11H27NS2 and a molecular weight of 237.48 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane
PubChem CID142079258
Molecular FormulaC11H27NS2
Molecular Weight237.48 g/mol
Exact Mass237.16
IUPAC Name2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane
SMILESC.CC[C@H](C)N(CCS)CCCSC
InChIInChI=1S/C10H23NS2.CH4/c1-4-10(2)11(7-8-12)6-5-9-13-3;/h10,12H,4-9H2,1-3H3;1H4/t10-;/m0./s1
InChIKeyRBCKFLGECHONON-PPHPATTJSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(3-methylsulfanylpropyl)amino]ethanethiol
CID 130490537
N,N-dipropylbutan-2-amine
CID 524229
[butan-2-yl(propyl)amino]methanethiol
CID 142982154
3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
CID 65058433
N,N-dipropylbutan-2-amine;ethane;propane
CID 143577846
22-methylsulfanyldocosane-1-thiol
CID 153338809
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexane-1-thiol
CID 112667562
1-[methyl(3-methylsulfanylpropyl)amino]propan-2-ol
CID 115665602
N,N-dimethyl-4-methylsulfanylbutan-1-amine
CID 54463978
2-[methyl-[2-[methyl(2-methylsulfanylethyl)amino]ethyl]amino]ethanethiol
CID 101181083
N-butan-2-yl-4-ethyl-5-methyl-N-propylhexan-1-amine
CID 174327500
2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol
CID 130246819

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane?
The IUPAC name of 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane (CID 142079258) is 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane is C.CC[C@H](C)N(CCS)CCCSC.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane?
The InChIKey is RBCKFLGECHONON-PPHPATTJSA-N. The full InChI is InChI=1S/C10H23NS2.CH4/c1-4-10(2)11(7-8-12)6-5-9-13-3;/h10,12H,4-9H2,1-3H3;1H4/t10-;/m0./s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane?
2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane has a molecular weight of 237.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane is sourced from PubChem (CID 142079258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).